2-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one

C13H14F3N3O3 — CID 154664104

IUPAC2-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESCOCCNc1ccc(C2=NNC(=O)CO2)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O3/c1-21-5-4-17-10-3-2-8(6-9(10)13(14,15)16)12-19-18-11(20)7-22-12/h2-3,6,17H,4-5,7H2,1H3,(H,18,20)
InChIKeyLXHYALQCAIPZER-UHFFFAOYSA-N
MW317.27 g/mol
LogP1.57
Rot. Bonds5

About 2-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one

2-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (PubChem CID 154664104) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
PubChem CID154664104
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name2-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESCOCCNc1ccc(C2=NNC(=O)CO2)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O3/c1-21-5-4-17-10-3-2-8(6-9(10)13(14,15)16)12-19-18-11(20)7-22-12/h2-3,6,17H,4-5,7H2,1H3,(H,18,20)
InChIKeyLXHYALQCAIPZER-UHFFFAOYSA-N
XLogP1.57
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[4-Morpholino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ol
CID 146424925
2-[4-[(3S)-3-hydroxypiperidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664069
2-[4-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664081
2-[4-[[(2S)-3,3,3-trifluoro-2-methoxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664082
2-[4-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664088
2-[4-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664096
2-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664109
2-(3-fluoro-4-morpholin-4-ylphenyl)-4H-1,3,4-oxadiazin-5-one
CID 154664115
2-[4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664116
2-[4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664117
2-[4-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664118
2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664122

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (CID 154664104) is 2-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is COCCNc1ccc(C2=NNC(=O)CO2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The InChIKey is LXHYALQCAIPZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-21-5-4-17-10-3-2-8(6-9(10)13(14,15)16)12-19-18-11(20)7-22-12/h2-3,6,17H,4-5,7H2,1H3,(H,18,20).
What are the key properties of 2-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
2-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one has a molecular weight of 317.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 154664104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).